USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 175 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 14 CYS SG : rot 149:sc= -0.41 USER MOD Set 1.2: A 17 CYS SG : rot -93:sc= -5.75! USER MOD Set 1.3: A 21 ASN : amide:sc= -1.08 K(o=-8.4,f=-15!) USER MOD Set 1.4: A 28 CYS SG : rot -7:sc= 1.21 USER MOD Set 1.5: A 31 CYS SG : rot -47:sc= -2.38 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot -7:sc= 0.682 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -100:sc= 1.45 (180deg=-0.181) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 100 N TYR A 11 -1.507 -13.104 1.624 1.00 0.00 N ATOM 101 CA TYR A 11 -1.799 -12.562 0.302 1.00 0.00 C ATOM 102 C TYR A 11 -2.898 -11.507 0.376 1.00 0.00 C ATOM 103 O TYR A 11 -3.761 -11.554 1.253 1.00 0.00 O ATOM 104 CB TYR A 11 -2.217 -13.684 -0.651 1.00 0.00 C ATOM 105 CG TYR A 11 -3.507 -14.365 -0.256 1.00 0.00 C ATOM 106 CD1 TYR A 11 -4.726 -13.706 -0.365 1.00 0.00 C ATOM 107 CD2 TYR A 11 -3.508 -15.668 0.227 1.00 0.00 C ATOM 108 CE1 TYR A 11 -5.907 -14.325 -0.004 1.00 0.00 C ATOM 109 CE2 TYR A 11 -4.685 -16.295 0.589 1.00 0.00 C ATOM 110 CZ TYR A 11 -5.881 -15.619 0.472 1.00 0.00 C ATOM 111 OH TYR A 11 -7.056 -16.239 0.831 1.00 0.00 O ATOM 0 HA TYR A 11 -0.893 -12.090 -0.078 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.325 -13.275 -1.655 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.422 -14.428 -0.694 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -4.750 -12.693 -0.738 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -2.573 -16.200 0.321 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -6.846 -13.798 -0.094 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -4.668 -17.309 0.961 1.00 0.00 H new ATOM 0 HH TYR A 11 -6.864 -17.147 1.145 1.00 0.00 H new ATOM 121 N TRP A 12 -2.861 -10.557 -0.552 1.00 0.00 N ATOM 122 CA TRP A 12 -3.854 -9.490 -0.593 1.00 0.00 C ATOM 123 C TRP A 12 -4.787 -9.660 -1.787 1.00 0.00 C ATOM 124 O TRP A 12 -4.343 -9.964 -2.895 1.00 0.00 O ATOM 125 CB TRP A 12 -3.164 -8.126 -0.659 1.00 0.00 C ATOM 126 CG TRP A 12 -2.136 -8.032 -1.746 1.00 0.00 C ATOM 127 CD1 TRP A 12 -0.897 -8.606 -1.754 1.00 0.00 C ATOM 128 CD2 TRP A 12 -2.259 -7.321 -2.982 1.00 0.00 C ATOM 129 NE1 TRP A 12 -0.242 -8.294 -2.920 1.00 0.00 N ATOM 130 CE2 TRP A 12 -1.056 -7.508 -3.691 1.00 0.00 C ATOM 131 CE3 TRP A 12 -3.268 -6.546 -3.561 1.00 0.00 C ATOM 132 CZ2 TRP A 12 -0.837 -6.946 -4.946 1.00 0.00 C ATOM 133 CZ3 TRP A 12 -3.049 -5.989 -4.806 1.00 0.00 C ATOM 134 CH2 TRP A 12 -1.842 -6.192 -5.489 1.00 0.00 C ATOM 0 H TRP A 12 -2.154 -10.504 -1.286 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.448 -9.545 0.319 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -3.917 -7.353 -0.813 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -2.688 -7.921 0.300 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -0.492 -9.216 -0.960 1.00 0.00 H new ATOM 0 HE1 TRP A 12 0.699 -8.598 -3.171 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -4.203 -6.385 -3.044 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 0.093 -7.100 -5.473 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -3.821 -5.387 -5.261 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -1.702 -5.745 -6.462 1.00 0.00 H new ATOM 145 N ASP A 13 -6.080 -9.462 -1.555 1.00 0.00 N ATOM 146 CA ASP A 13 -7.075 -9.593 -2.613 1.00 0.00 C ATOM 147 C ASP A 13 -7.158 -8.315 -3.441 1.00 0.00 C ATOM 148 O ASP A 13 -7.097 -7.209 -2.904 1.00 0.00 O ATOM 149 CB ASP A 13 -8.445 -9.919 -2.016 1.00 0.00 C ATOM 150 CG ASP A 13 -8.867 -8.921 -0.956 1.00 0.00 C ATOM 151 OD1 ASP A 13 -9.107 -7.747 -1.309 1.00 0.00 O ATOM 152 OD2 ASP A 13 -8.959 -9.313 0.225 1.00 0.00 O ATOM 0 H ASP A 13 -6.464 -9.210 -0.644 1.00 0.00 H new ATOM 0 HA ASP A 13 -6.769 -10.409 -3.267 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -9.190 -9.936 -2.812 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -8.420 -10.918 -1.581 1.00 0.00 H new ATOM 157 N CYS A 14 -7.298 -8.474 -4.753 1.00 0.00 N ATOM 158 CA CYS A 14 -7.388 -7.334 -5.657 1.00 0.00 C ATOM 159 C CYS A 14 -8.836 -6.882 -5.820 1.00 0.00 C ATOM 160 O CYS A 14 -9.768 -7.623 -5.505 1.00 0.00 O ATOM 161 CB CYS A 14 -6.797 -7.691 -7.022 1.00 0.00 C ATOM 162 SG CYS A 14 -6.850 -6.331 -8.234 1.00 0.00 S ATOM 0 H CYS A 14 -7.352 -9.382 -5.214 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.816 -6.513 -5.224 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.761 -8.003 -6.887 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.338 -8.546 -7.428 1.00 0.00 H new ATOM 0 HG CYS A 14 -5.839 -6.432 -9.044 1.00 0.00 H new ATOM 167 N SER A 15 -9.018 -5.662 -6.314 1.00 0.00 N ATOM 168 CA SER A 15 -10.352 -5.109 -6.516 1.00 0.00 C ATOM 169 C SER A 15 -10.619 -4.861 -7.997 1.00 0.00 C ATOM 170 O SER A 15 -11.748 -4.999 -8.468 1.00 0.00 O ATOM 171 CB SER A 15 -10.511 -3.805 -5.732 1.00 0.00 C ATOM 172 OG SER A 15 -11.781 -3.221 -5.966 1.00 0.00 O ATOM 0 H SER A 15 -8.258 -5.037 -6.582 1.00 0.00 H new ATOM 0 HA SER A 15 -11.078 -5.835 -6.151 1.00 0.00 H new ATOM 0 HB2 SER A 15 -10.388 -4.000 -4.667 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.727 -3.105 -6.021 1.00 0.00 H new ATOM 0 HG SER A 15 -11.858 -2.390 -5.453 1.00 0.00 H new ATOM 178 N VAL A 16 -9.571 -4.493 -8.727 1.00 0.00 N ATOM 179 CA VAL A 16 -9.690 -4.226 -10.156 1.00 0.00 C ATOM 180 C VAL A 16 -10.090 -5.484 -10.919 1.00 0.00 C ATOM 181 O VAL A 16 -11.146 -5.531 -11.550 1.00 0.00 O ATOM 182 CB VAL A 16 -8.371 -3.683 -10.737 1.00 0.00 C ATOM 183 CG1 VAL A 16 -8.486 -3.503 -12.243 1.00 0.00 C ATOM 184 CG2 VAL A 16 -7.991 -2.373 -10.063 1.00 0.00 C ATOM 0 H VAL A 16 -8.630 -4.373 -8.353 1.00 0.00 H new ATOM 0 HA VAL A 16 -10.468 -3.471 -10.273 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.582 -4.408 -10.540 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -7.545 -3.119 -12.636 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.709 -4.463 -12.708 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -9.287 -2.798 -12.465 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.057 -2.004 -10.486 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -8.779 -1.638 -10.227 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -7.865 -2.538 -8.993 1.00 0.00 H new ATOM 194 N CYS A 17 -9.238 -6.502 -10.857 1.00 0.00 N ATOM 195 CA CYS A 17 -9.501 -7.762 -11.541 1.00 0.00 C ATOM 196 C CYS A 17 -9.867 -8.857 -10.544 1.00 0.00 C ATOM 197 O CYS A 17 -10.054 -10.016 -10.917 1.00 0.00 O ATOM 198 CB CYS A 17 -8.279 -8.188 -12.357 1.00 0.00 C ATOM 199 SG CYS A 17 -6.820 -8.604 -11.349 1.00 0.00 S ATOM 0 H CYS A 17 -8.359 -6.479 -10.340 1.00 0.00 H new ATOM 0 HA CYS A 17 -10.345 -7.611 -12.214 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.545 -9.052 -12.966 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.016 -7.384 -13.044 1.00 0.00 H new ATOM 0 HG CYS A 17 -6.066 -7.553 -11.222 1.00 0.00 H new ATOM 204 N THR A 18 -9.969 -8.482 -9.272 1.00 0.00 N ATOM 205 CA THR A 18 -10.311 -9.431 -8.221 1.00 0.00 C ATOM 206 C THR A 18 -9.398 -10.650 -8.261 1.00 0.00 C ATOM 207 O THR A 18 -9.811 -11.760 -7.924 1.00 0.00 O ATOM 208 CB THR A 18 -11.775 -9.896 -8.338 1.00 0.00 C ATOM 209 OG1 THR A 18 -11.914 -10.801 -9.439 1.00 0.00 O ATOM 210 CG2 THR A 18 -12.706 -8.708 -8.531 1.00 0.00 C ATOM 0 H THR A 18 -9.819 -7.527 -8.946 1.00 0.00 H new ATOM 0 HA THR A 18 -10.177 -8.912 -7.272 1.00 0.00 H new ATOM 0 HB THR A 18 -12.047 -10.404 -7.413 1.00 0.00 H new ATOM 0 HG1 THR A 18 -11.071 -10.841 -9.938 1.00 0.00 H new ATOM 0 HG21 THR A 18 -13.734 -9.061 -8.611 1.00 0.00 H new ATOM 0 HG22 THR A 18 -12.619 -8.035 -7.678 1.00 0.00 H new ATOM 0 HG23 THR A 18 -12.433 -8.176 -9.442 1.00 0.00 H new ATOM 218 N PHE A 19 -8.153 -10.438 -8.677 1.00 0.00 N ATOM 219 CA PHE A 19 -7.180 -11.521 -8.762 1.00 0.00 C ATOM 220 C PHE A 19 -6.427 -11.680 -7.445 1.00 0.00 C ATOM 221 O PHE A 19 -6.408 -10.771 -6.614 1.00 0.00 O ATOM 222 CB PHE A 19 -6.192 -11.259 -9.900 1.00 0.00 C ATOM 223 CG PHE A 19 -5.190 -12.362 -10.090 1.00 0.00 C ATOM 224 CD1 PHE A 19 -5.568 -13.569 -10.656 1.00 0.00 C ATOM 225 CD2 PHE A 19 -3.871 -12.192 -9.703 1.00 0.00 C ATOM 226 CE1 PHE A 19 -4.649 -14.585 -10.831 1.00 0.00 C ATOM 227 CE2 PHE A 19 -2.947 -13.205 -9.876 1.00 0.00 C ATOM 228 CZ PHE A 19 -3.336 -14.403 -10.442 1.00 0.00 C ATOM 0 H PHE A 19 -7.795 -9.526 -8.960 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.720 -12.446 -8.965 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.747 -11.120 -10.828 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -5.662 -10.327 -9.703 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -6.593 -13.717 -10.964 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.561 -11.257 -9.261 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -4.957 -15.522 -11.272 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.922 -13.060 -9.569 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.616 -15.196 -10.580 1.00 0.00 H new ATOM 238 N ARG A 20 -5.806 -12.841 -7.261 1.00 0.00 N ATOM 239 CA ARG A 20 -5.053 -13.120 -6.045 1.00 0.00 C ATOM 240 C ARG A 20 -3.554 -12.970 -6.288 1.00 0.00 C ATOM 241 O ARG A 20 -2.984 -13.641 -7.147 1.00 0.00 O ATOM 242 CB ARG A 20 -5.359 -14.532 -5.542 1.00 0.00 C ATOM 243 CG ARG A 20 -4.780 -14.829 -4.168 1.00 0.00 C ATOM 244 CD ARG A 20 -4.978 -16.287 -3.784 1.00 0.00 C ATOM 245 NE ARG A 20 -3.894 -17.134 -4.273 1.00 0.00 N ATOM 246 CZ ARG A 20 -4.032 -18.431 -4.526 1.00 0.00 C ATOM 247 NH1 ARG A 20 -5.202 -19.026 -4.336 1.00 0.00 N ATOM 248 NH2 ARG A 20 -2.999 -19.135 -4.970 1.00 0.00 N ATOM 0 H ARG A 20 -5.810 -13.603 -7.939 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.356 -12.398 -5.287 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.440 -14.670 -5.509 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -4.967 -15.256 -6.256 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.716 -14.591 -4.161 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -5.255 -14.188 -3.425 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -5.042 -16.371 -2.699 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -5.926 -16.643 -4.188 1.00 0.00 H new ATOM 0 HE ARG A 20 -2.981 -16.707 -4.429 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -5.998 -18.488 -3.995 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -5.305 -20.022 -4.531 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -2.098 -18.681 -5.117 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -3.106 -20.131 -5.164 1.00 0.00 H new ATOM 262 N ASN A 21 -2.922 -12.084 -5.524 1.00 0.00 N ATOM 263 CA ASN A 21 -1.489 -11.845 -5.657 1.00 0.00 C ATOM 264 C ASN A 21 -0.760 -12.172 -4.358 1.00 0.00 C ATOM 265 O ASN A 21 -1.358 -12.173 -3.282 1.00 0.00 O ATOM 266 CB ASN A 21 -1.229 -10.388 -6.048 1.00 0.00 C ATOM 267 CG ASN A 21 -2.222 -9.879 -7.075 1.00 0.00 C ATOM 268 OD1 ASN A 21 -1.923 -9.819 -8.268 1.00 0.00 O ATOM 269 ND2 ASN A 21 -3.411 -9.508 -6.615 1.00 0.00 N ATOM 0 H ASN A 21 -3.379 -11.520 -4.807 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.108 -12.499 -6.441 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.278 -9.761 -5.157 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.219 -10.296 -6.447 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.120 -9.156 -7.259 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.616 -9.575 -5.618 1.00 0.00 H new ATOM 276 N SER A 22 0.536 -12.449 -4.466 1.00 0.00 N ATOM 277 CA SER A 22 1.346 -12.781 -3.301 1.00 0.00 C ATOM 278 C SER A 22 1.847 -11.517 -2.609 1.00 0.00 C ATOM 279 O SER A 22 2.208 -10.540 -3.264 1.00 0.00 O ATOM 280 CB SER A 22 2.533 -13.656 -3.711 1.00 0.00 C ATOM 281 OG SER A 22 2.094 -14.871 -4.293 1.00 0.00 O ATOM 0 H SER A 22 1.047 -12.450 -5.349 1.00 0.00 H new ATOM 0 HA SER A 22 0.720 -13.334 -2.600 1.00 0.00 H new ATOM 0 HB2 SER A 22 3.160 -13.115 -4.420 1.00 0.00 H new ATOM 0 HB3 SER A 22 3.150 -13.869 -2.838 1.00 0.00 H new ATOM 0 HG SER A 22 2.871 -15.411 -4.548 1.00 0.00 H new ATOM 287 N ALA A 23 1.865 -11.545 -1.280 1.00 0.00 N ATOM 288 CA ALA A 23 2.323 -10.403 -0.498 1.00 0.00 C ATOM 289 C ALA A 23 3.594 -9.806 -1.092 1.00 0.00 C ATOM 290 O ALA A 23 3.697 -8.592 -1.265 1.00 0.00 O ATOM 291 CB ALA A 23 2.555 -10.813 0.948 1.00 0.00 C ATOM 0 H ALA A 23 1.568 -12.346 -0.723 1.00 0.00 H new ATOM 0 HA ALA A 23 1.546 -9.639 -0.527 1.00 0.00 H new ATOM 0 HB1 ALA A 23 2.897 -9.951 1.520 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.624 -11.186 1.374 1.00 0.00 H new ATOM 0 HB3 ALA A 23 3.311 -11.597 0.987 1.00 0.00 H new ATOM 297 N GLU A 24 4.559 -10.667 -1.401 1.00 0.00 N ATOM 298 CA GLU A 24 5.824 -10.222 -1.973 1.00 0.00 C ATOM 299 C GLU A 24 5.596 -9.126 -3.010 1.00 0.00 C ATOM 300 O GLU A 24 6.162 -8.037 -2.913 1.00 0.00 O ATOM 301 CB GLU A 24 6.562 -11.400 -2.613 1.00 0.00 C ATOM 302 CG GLU A 24 8.075 -11.261 -2.579 1.00 0.00 C ATOM 303 CD GLU A 24 8.587 -10.780 -1.235 1.00 0.00 C ATOM 304 OE1 GLU A 24 7.962 -11.114 -0.207 1.00 0.00 O ATOM 305 OE2 GLU A 24 9.613 -10.068 -1.213 1.00 0.00 O ATOM 0 H GLU A 24 4.489 -11.675 -1.265 1.00 0.00 H new ATOM 0 HA GLU A 24 6.435 -9.815 -1.167 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.278 -12.318 -2.099 1.00 0.00 H new ATOM 0 HB3 GLU A 24 6.238 -11.501 -3.649 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.530 -12.223 -2.813 1.00 0.00 H new ATOM 0 HG3 GLU A 24 8.389 -10.562 -3.354 1.00 0.00 H new ATOM 312 N ALA A 25 4.765 -9.423 -4.004 1.00 0.00 N ATOM 313 CA ALA A 25 4.461 -8.464 -5.059 1.00 0.00 C ATOM 314 C ALA A 25 3.730 -7.248 -4.500 1.00 0.00 C ATOM 315 O ALA A 25 2.719 -7.381 -3.810 1.00 0.00 O ATOM 316 CB ALA A 25 3.633 -9.125 -6.150 1.00 0.00 C ATOM 0 H ALA A 25 4.290 -10.321 -4.101 1.00 0.00 H new ATOM 0 HA ALA A 25 5.403 -8.123 -5.490 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.413 -8.397 -6.931 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.192 -9.958 -6.577 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.700 -9.494 -5.725 1.00 0.00 H new ATOM 322 N PHE A 26 4.247 -6.062 -4.803 1.00 0.00 N ATOM 323 CA PHE A 26 3.644 -4.821 -4.330 1.00 0.00 C ATOM 324 C PHE A 26 2.405 -4.472 -5.150 1.00 0.00 C ATOM 325 O PHE A 26 1.463 -3.861 -4.644 1.00 0.00 O ATOM 326 CB PHE A 26 4.656 -3.677 -4.403 1.00 0.00 C ATOM 327 CG PHE A 26 5.462 -3.669 -5.671 1.00 0.00 C ATOM 328 CD1 PHE A 26 6.603 -4.447 -5.787 1.00 0.00 C ATOM 329 CD2 PHE A 26 5.078 -2.885 -6.746 1.00 0.00 C ATOM 330 CE1 PHE A 26 7.347 -4.440 -6.951 1.00 0.00 C ATOM 331 CE2 PHE A 26 5.818 -2.875 -7.914 1.00 0.00 C ATOM 332 CZ PHE A 26 6.953 -3.655 -8.017 1.00 0.00 C ATOM 0 H PHE A 26 5.082 -5.934 -5.374 1.00 0.00 H new ATOM 0 HA PHE A 26 3.343 -4.965 -3.292 1.00 0.00 H new ATOM 0 HB2 PHE A 26 4.127 -2.728 -4.312 1.00 0.00 H new ATOM 0 HB3 PHE A 26 5.333 -3.747 -3.552 1.00 0.00 H new ATOM 0 HD1 PHE A 26 6.914 -5.066 -4.958 1.00 0.00 H new ATOM 0 HD2 PHE A 26 4.190 -2.274 -6.671 1.00 0.00 H new ATOM 0 HE1 PHE A 26 8.236 -5.048 -7.027 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.509 -2.258 -8.745 1.00 0.00 H new ATOM 0 HZ PHE A 26 7.531 -3.651 -8.929 1.00 0.00 H new ATOM 342 N LYS A 27 2.412 -4.864 -6.419 1.00 0.00 N ATOM 343 CA LYS A 27 1.290 -4.595 -7.311 1.00 0.00 C ATOM 344 C LYS A 27 0.706 -5.893 -7.858 1.00 0.00 C ATOM 345 O LYS A 27 1.359 -6.937 -7.836 1.00 0.00 O ATOM 346 CB LYS A 27 1.736 -3.696 -8.467 1.00 0.00 C ATOM 347 CG LYS A 27 2.419 -4.450 -9.595 1.00 0.00 C ATOM 348 CD LYS A 27 3.910 -4.598 -9.344 1.00 0.00 C ATOM 349 CE LYS A 27 4.472 -5.829 -10.038 1.00 0.00 C ATOM 350 NZ LYS A 27 5.959 -5.879 -9.960 1.00 0.00 N ATOM 0 H LYS A 27 3.183 -5.370 -6.854 1.00 0.00 H new ATOM 0 HA LYS A 27 0.517 -4.083 -6.738 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.867 -3.172 -8.865 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.418 -2.937 -8.084 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.967 -5.436 -9.700 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.258 -3.923 -10.536 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.430 -3.709 -9.700 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.095 -4.667 -8.272 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.054 -6.726 -9.581 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.163 -5.830 -11.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 6.365 -5.543 -10.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 6.286 -5.271 -9.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.265 -6.858 -9.787 1.00 0.00 H new ATOM 364 N CYS A 28 -0.526 -5.821 -8.349 1.00 0.00 N ATOM 365 CA CYS A 28 -1.199 -6.990 -8.903 1.00 0.00 C ATOM 366 C CYS A 28 -0.389 -7.592 -10.048 1.00 0.00 C ATOM 367 O CYS A 28 0.515 -6.952 -10.585 1.00 0.00 O ATOM 368 CB CYS A 28 -2.598 -6.614 -9.396 1.00 0.00 C ATOM 369 SG CYS A 28 -3.769 -8.008 -9.445 1.00 0.00 S ATOM 0 H CYS A 28 -1.080 -4.965 -8.375 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.288 -7.735 -8.113 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.003 -5.836 -8.749 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.517 -6.187 -10.395 1.00 0.00 H new ATOM 0 HG CYS A 28 -3.137 -9.115 -9.190 1.00 0.00 H new ATOM 374 N MET A 29 -0.720 -8.826 -10.414 1.00 0.00 N ATOM 375 CA MET A 29 -0.024 -9.513 -11.496 1.00 0.00 C ATOM 376 C MET A 29 -0.905 -9.604 -12.738 1.00 0.00 C ATOM 377 O MET A 29 -0.410 -9.578 -13.865 1.00 0.00 O ATOM 378 CB MET A 29 0.395 -10.916 -11.051 1.00 0.00 C ATOM 379 CG MET A 29 1.556 -11.485 -11.851 1.00 0.00 C ATOM 380 SD MET A 29 3.065 -10.515 -11.671 1.00 0.00 S ATOM 381 CE MET A 29 4.090 -11.652 -10.740 1.00 0.00 C ATOM 0 H MET A 29 -1.465 -9.370 -9.978 1.00 0.00 H new ATOM 0 HA MET A 29 0.867 -8.936 -11.745 1.00 0.00 H new ATOM 0 HB2 MET A 29 0.670 -10.887 -9.997 1.00 0.00 H new ATOM 0 HB3 MET A 29 -0.460 -11.587 -11.139 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.746 -12.509 -11.529 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.280 -11.528 -12.905 1.00 0.00 H new ATOM 0 HE1 MET A 29 5.061 -11.194 -10.549 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.606 -11.885 -9.791 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.228 -12.570 -11.312 1.00 0.00 H new ATOM 391 N MET A 30 -2.213 -9.710 -12.524 1.00 0.00 N ATOM 392 CA MET A 30 -3.162 -9.803 -13.628 1.00 0.00 C ATOM 393 C MET A 30 -3.390 -8.436 -14.265 1.00 0.00 C ATOM 394 O MET A 30 -3.023 -8.209 -15.419 1.00 0.00 O ATOM 395 CB MET A 30 -4.492 -10.378 -13.137 1.00 0.00 C ATOM 396 CG MET A 30 -5.691 -9.912 -13.946 1.00 0.00 C ATOM 397 SD MET A 30 -5.590 -10.395 -15.680 1.00 0.00 S ATOM 398 CE MET A 30 -6.360 -12.011 -15.626 1.00 0.00 C ATOM 0 H MET A 30 -2.639 -9.734 -11.598 1.00 0.00 H new ATOM 0 HA MET A 30 -2.742 -10.470 -14.381 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.442 -11.466 -13.170 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.637 -10.097 -12.094 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.601 -10.325 -13.510 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.770 -8.827 -13.879 1.00 0.00 H new ATOM 0 HE1 MET A 30 -6.373 -12.442 -16.627 1.00 0.00 H new ATOM 0 HE2 MET A 30 -5.795 -12.661 -14.959 1.00 0.00 H new ATOM 0 HE3 MET A 30 -7.382 -11.915 -15.259 1.00 0.00 H new ATOM 408 N CYS A 31 -3.998 -7.529 -13.509 1.00 0.00 N ATOM 409 CA CYS A 31 -4.276 -6.185 -14.000 1.00 0.00 C ATOM 410 C CYS A 31 -3.095 -5.255 -13.738 1.00 0.00 C ATOM 411 O CYS A 31 -2.933 -4.236 -14.409 1.00 0.00 O ATOM 412 CB CYS A 31 -5.536 -5.627 -13.334 1.00 0.00 C ATOM 413 SG CYS A 31 -5.321 -5.200 -11.577 1.00 0.00 S ATOM 0 H CYS A 31 -4.308 -7.701 -12.553 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.437 -6.244 -15.076 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.857 -4.738 -13.876 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.337 -6.361 -13.423 1.00 0.00 H new ATOM 0 HG CYS A 31 -4.718 -6.175 -10.964 1.00 0.00 H new ATOM 418 N ASP A 32 -2.272 -5.614 -12.758 1.00 0.00 N ATOM 419 CA ASP A 32 -1.105 -4.814 -12.408 1.00 0.00 C ATOM 420 C ASP A 32 -1.524 -3.469 -11.822 1.00 0.00 C ATOM 421 O ASP A 32 -1.017 -2.421 -12.221 1.00 0.00 O ATOM 422 CB ASP A 32 -0.222 -4.594 -13.638 1.00 0.00 C ATOM 423 CG ASP A 32 1.081 -3.899 -13.299 1.00 0.00 C ATOM 424 OD1 ASP A 32 1.950 -4.540 -12.672 1.00 0.00 O ATOM 425 OD2 ASP A 32 1.233 -2.713 -13.660 1.00 0.00 O ATOM 0 H ASP A 32 -2.392 -6.454 -12.192 1.00 0.00 H new ATOM 0 HA ASP A 32 -0.536 -5.358 -11.654 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -0.007 -5.556 -14.104 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -0.767 -4.000 -14.371 1.00 0.00 H new ATOM 430 N VAL A 33 -2.454 -3.508 -10.872 1.00 0.00 N ATOM 431 CA VAL A 33 -2.941 -2.293 -10.230 1.00 0.00 C ATOM 432 C VAL A 33 -2.158 -1.991 -8.958 1.00 0.00 C ATOM 433 O VAL A 33 -1.626 -2.896 -8.315 1.00 0.00 O ATOM 434 CB VAL A 33 -4.438 -2.402 -9.885 1.00 0.00 C ATOM 435 CG1 VAL A 33 -4.654 -3.397 -8.754 1.00 0.00 C ATOM 436 CG2 VAL A 33 -5.002 -1.037 -9.520 1.00 0.00 C ATOM 0 H VAL A 33 -2.885 -4.367 -10.531 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.798 -1.480 -10.942 1.00 0.00 H new ATOM 0 HB VAL A 33 -4.970 -2.766 -10.764 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -5.717 -3.461 -8.524 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.289 -4.378 -9.058 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -4.111 -3.066 -7.869 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -6.061 -1.133 -9.279 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -4.468 -0.642 -8.656 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.882 -0.357 -10.363 1.00 0.00 H new ATOM 446 N ARG A 34 -2.091 -0.713 -8.599 1.00 0.00 N ATOM 447 CA ARG A 34 -1.372 -0.292 -7.403 1.00 0.00 C ATOM 448 C ARG A 34 -2.058 -0.813 -6.144 1.00 0.00 C ATOM 449 O ARG A 34 -3.285 -0.894 -6.081 1.00 0.00 O ATOM 450 CB ARG A 34 -1.277 1.234 -7.351 1.00 0.00 C ATOM 451 CG ARG A 34 -2.582 1.913 -6.970 1.00 0.00 C ATOM 452 CD ARG A 34 -3.453 2.171 -8.190 1.00 0.00 C ATOM 453 NE ARG A 34 -4.407 3.253 -7.963 1.00 0.00 N ATOM 454 CZ ARG A 34 -5.167 3.775 -8.920 1.00 0.00 C ATOM 455 NH1 ARG A 34 -5.084 3.317 -10.161 1.00 0.00 N ATOM 456 NH2 ARG A 34 -6.011 4.758 -8.635 1.00 0.00 N ATOM 0 H ARG A 34 -2.526 0.049 -9.120 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.367 -0.711 -7.447 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -0.507 1.517 -6.633 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -0.956 1.603 -8.325 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -3.124 1.289 -6.260 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -2.369 2.857 -6.467 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -2.820 2.419 -9.042 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -3.993 1.260 -8.449 1.00 0.00 H new ATOM 0 HE ARG A 34 -4.495 3.628 -7.019 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -4.435 2.562 -10.384 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -5.669 3.720 -10.893 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -6.077 5.113 -7.681 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -6.594 5.159 -9.370 1.00 0.00 H new